Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System

2013 ◽  
Vol 135 (49) ◽  
pp. 18252-18255 ◽  
Author(s):  
Itamar Borges ◽  
Adélia J. A. Aquino ◽  
Andreas Köhn ◽  
Reed Nieman ◽  
William L. Hase ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Band Gap ◽  
Organic Semiconductors ◽  
Low Band Gap ◽  
Ab Initio Modeling

scholarly journals Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

2017 ◽  
Vol 8 (4) ◽  
pp. 2597-2609 ◽  
Author(s):  
Kenley M. Pelzer ◽  
Álvaro Vázquez-Mayagoitia ◽  
Laura E. Ratcliff ◽  
Sergei Tretiak ◽  
Raymond A. Bair ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Charge Transfer ◽  
Charge Transport ◽  
Ab Initio ◽  
Organic Semiconductors ◽  
Multiscale Approach ◽  
Classical Approach ◽  
Classical Molecular Dynamics

Using ab initio calculations of charges in PCBM fullerenes, a multiscale approach applies classical molecular dynamics to model charge transfer.

Ab Initio Design of Low Band Gap 2D Tin Organohalide Perovskites

2018 ◽  
Vol 122 (7) ◽  
pp. 3677-3689 ◽  
Author(s):  
Alberto Fraccarollo ◽  
Leonardo Marchese ◽  
Maurizio Cossi
Keyword(s):  
Ab Initio ◽  
Band Gap ◽  
Low Band Gap

scholarly journals Charge transfer excitons in low band gap polymer based solar cells and the role of processing additives

2011 ◽  
Vol 4 (12) ◽  
pp. 5077 ◽  
Author(s):  
Markus C. Scharber ◽  
Christoph Lungenschmied ◽  
Hans-Joachim Egelhaaf ◽  
Gebhard Matt ◽  
Mateusz Bednorz ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Band Gap ◽  
Low Band Gap ◽  
Charge Transfer Excitons ◽  
Low Band Gap Polymer

Impact of Molecular Charge-Transfer States on Photocurrent Generation in Solid State Dye-Sensitized Solar Cells Employing Low-Band-Gap Dyes

2014 ◽  
Vol 118 (30) ◽  
pp. 16825-16830 ◽  
Author(s):  
Sai Santosh Kumar Raavi ◽  
Pablo Docampo ◽  
Christian Wehrenfennig ◽  
Marcelo J. P. Alcocer ◽  
Golnaz Sadoughi ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Solid State ◽  
Band Gap ◽  
Dye Sensitized Solar Cells ◽  
Low Band Gap ◽  
Dye Sensitized ◽  
Photocurrent Generation ◽  
Molecular Charge ◽  
Sensitized Solar Cells

Ab initio modeling of 2D and quasi-2D lead organohalide perovskites with divalent organic cations and a tunable band gap

2020 ◽  
Vol 22 (36) ◽  
pp. 20573-20587
Author(s):  
Alberto Fraccarollo ◽  
Alberto Zoccante ◽  
Leonardo Marchese ◽  
Maurizio Cossi
Keyword(s):  
Ab Initio ◽  
Band Gap ◽  
Organic Cations ◽  
2D Systems ◽  
Structure And Properties ◽  
Lead Iodide ◽  
Ab Initio Modeling ◽  
Inorganic Layers ◽  
Tunable Band Gap

We describe theoretically the structure and properties of layered lead organohalide perovskites, considering purely bi-dimensional (2D) PbI4 layers, and quasi-2D systems where the inorganic layers are formed by more than one lead iodide sheet.

scholarly journals Low Band Gap and Ionic Bonding with Charge Transfer Threshold in the Polymeric Lithium Fulleride Li4C60

2008 ◽  
Vol 112 (8) ◽  
pp. 2988-2996 ◽  
Author(s):  
Roberto Macovez ◽  
Rebecca Savage ◽  
Luc Venema ◽  
Joachim Schiessling ◽  
Katalin Kamarás ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Band Gap ◽  
Low Band Gap ◽  
Ionic Bonding
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